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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:10:21 UTC

Update Date

2021-09-23 20:10:21 UTC

HMDB ID

HMDB0302729

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oleoresin

Description

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a significant number of articles have been published on (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241221242D          

194197  0  0  0  0            999 V2000
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M  END

HMDB0302729
     RDKit          3D
Oleoresin
445448  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241221242D          

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M  END
> <DATABASE_ID>
HMDB0302729

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1.CC(C)=CCC\C(C)=C\C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25-27-40-37(8)29-39(43)30-41(40,9)10;1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3;11-14,16-26,36,39,42H,15,27-29H2,1-10H3;11-12,14-22,24-28,39,43H,13,23,29-30H2,1-10H3;11-24,34-35,41-42H,25-28H2,1-10H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b2*12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+;12-11+,19-14+,20-15+,26-24+,27-25+,32-17+,33-18+,34-21+,35-22+,36-28+;12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;8-6+

> <INCHI_KEY>
CQNWNTTUNLMXGL-DDDFTYIZSA-N

> <FORMULA>
C181H251NO12

> <MOLECULAR_WEIGHT>
2632.9291

> <EXACT_MASS>
2630.906132501

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73731097405086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one

> <JCHEM_LOGP>
9.874393023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894547692185146

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
198.55220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one; capsaicin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302729
     RDKit          3D
Oleoresin
445448  0  0  0  0  0  0  0  0999 V2000
   17.9124   -0.3833   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -0.3407   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487   -0.6041   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8137   -0.1128    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    0.0052    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   -0.0340   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608    0.1130    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    0.1756   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7895    0.2301    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.3713    2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0992    0.5568    3.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.3822    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944    0.1579    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.2808    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9343    0.0126    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.1584    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1543    0.0538    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    0.5015    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2541   -0.0520    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.3913   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -0.2411    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9349   -0.6152   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2943   -1.3683   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6650   -0.1630   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8031   -0.4631   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2663    1.9385    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6194    0.7289    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    0.7343    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2844   -0.2118    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633   -0.0616   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7694    0.0531   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0661    0.1909   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    1.2984   -1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4836   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.0736   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.6967   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.3439   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.2147   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.8976   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.0639   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.0322   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -0.7202   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508   -1.5799   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.0085   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382   -1.1090   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -1.8924   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3213   -1.5357   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342   -2.5080   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594   -0.3915    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0939   -0.6535    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3175    0.9824    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309    1.2731   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5852    2.6535   -1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8999    0.6690   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860   -0.0841   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1159   -1.2523   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0692    0.9194    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6747    2.1930   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2037    1.0137   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    0.1834   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9013   -0.2900   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2975    1.3922   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -0.6743    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -0.3386   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.1369    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -0.8500   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.413   5.872   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.746   6.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.746   8.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.080   8.952   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.414   8.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.414   6.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.080   5.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.357  10.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.803  10.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.413   8.952   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.413  10.492   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.079   8.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.079   6.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.745   5.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.745   4.332   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.412   3.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.412   2.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.078   1.252   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.078  -0.288   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.744  -1.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.744  -2.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.589  -3.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.923  -2.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.923  -1.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.257  -3.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.257  -4.908   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.590  -5.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.924  -4.908   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.924  -3.368   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.258  -5.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.258  -7.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.591  -7.988   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.591  -9.528   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.925 -10.298   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.259  -9.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.259  -7.988   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.925  -7.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.648  -5.858   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.202  -5.858   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.592 -10.298   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.258 -10.298   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.744   2.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.412   6.642   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.600  -5.525   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.934  -4.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.934  -3.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.267  -2.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.601  -3.215   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.601  -4.755   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.267  -5.525   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      44.935  -5.525   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      41.544  -1.085   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      42.990  -1.085   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.600  -2.445   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.266  -3.215   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.933  -2.445   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.599  -3.215   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.265  -2.445   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.932  -3.215   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.598  -2.445   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.264  -3.215   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.931  -2.445   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.597  -3.215   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.263  -2.445   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.263  -0.905   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      27.597  -0.135   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      24.930  -0.135   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.596  -0.905   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.262  -0.135   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.262   1.405   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      23.596   2.175   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.929   2.175   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      19.595   1.405   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      18.261   2.175   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      16.927   1.405   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.261   3.715   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      19.595   4.485   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      20.929   3.715   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      19.595   6.025   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.261   6.795   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      18.261   8.335   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.927   9.105   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.927  10.645   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.594   8.335   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      31.598  -0.905   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.933  -0.905   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      10.149 -25.698   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      11.483 -24.928   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      11.483 -23.388   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.817 -22.618   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      14.150 -23.388   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      14.150 -24.928   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      12.817 -25.698   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      15.484 -25.698   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      12.094 -21.258   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      13.540 -21.258   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      10.149 -22.618   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       8.816 -23.388   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       7.482 -22.618   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       6.148 -23.388   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       4.815 -22.618   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       3.481 -23.388   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       2.147 -22.618   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       0.814 -23.388   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -0.520 -22.618   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -1.854 -23.388   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -3.187 -22.618   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -3.187 -21.078   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -1.854 -20.308   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -4.521 -20.308   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -5.855 -21.078   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -7.188 -20.308   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -7.188 -18.768   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -5.855 -17.998   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -8.522 -17.998   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -9.856 -18.768   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0     -11.189 -17.998   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0     -12.523 -18.768   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0     -11.189 -16.458   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0     -12.523 -15.688   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0     -12.523 -14.148   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0     -11.189 -13.378   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      -9.856 -14.148   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      -9.856 -15.688   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      -8.317 -15.741   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      -9.040 -16.994   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0     -13.857 -16.458   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0       2.147 -21.078   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0       7.482 -21.078   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      23.409 -23.567   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      22.933 -25.032   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      23.963 -26.176   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      23.487 -27.641   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      21.981 -27.961   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      20.951 -26.816   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      21.426 -25.352   0.000  0.00  0.00           C+0
HETATM  137  O   UNK     0      19.444 -27.137   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0      24.934 -28.167   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      23.860 -29.135   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      25.470 -25.856   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      25.945 -24.391   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      27.452 -24.071   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      27.928 -22.606   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      29.434 -22.286   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      29.910 -20.822   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      31.416 -20.501   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      31.892 -19.037   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      33.398 -18.717   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      33.874 -17.252   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      35.381 -16.932   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      36.411 -18.076   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      35.935 -19.541   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      37.918 -17.756   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      38.393 -16.292   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0      39.900 -15.971   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0      40.930 -17.116   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0      40.454 -18.580   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      42.437 -16.796   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0      42.912 -15.331   0.000  0.00  0.00           C+0
HETATM  160  C   UNK     0      44.419 -15.011   0.000  0.00  0.00           C+0
HETATM  161  O   UNK     0      44.895 -13.546   0.000  0.00  0.00           O+0
HETATM  162  C   UNK     0      45.449 -16.155   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      46.695 -17.060   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0      46.219 -18.525   0.000  0.00  0.00           C+0
HETATM  165  C   UNK     0      44.679 -18.525   0.000  0.00  0.00           C+0
HETATM  166  C   UNK     0      44.203 -17.060   0.000  0.00  0.00           C+0
HETATM  167  C   UNK     0      42.694 -17.365   0.000  0.00  0.00           C+0
HETATM  168  C   UNK     0      43.161 -15.927   0.000  0.00  0.00           C+0
HETATM  169  O   UNK     0      47.124 -19.771   0.000  0.00  0.00           O+0
HETATM  170  C   UNK     0      46.480 -15.011   0.000  0.00  0.00           C+0
HETATM  171  C   UNK     0      32.447 -21.646   0.000  0.00  0.00           C+0
HETATM  172  C   UNK     0      28.482 -25.215   0.000  0.00  0.00           C+0
HETATM  173  C   UNK     0      -8.427 -38.375   0.000  0.00  0.00           C+0
HETATM  174  C   UNK     0      -8.427 -36.835   0.000  0.00  0.00           C+0
HETATM  175  C   UNK     0      -9.760 -36.065   0.000  0.00  0.00           C+0
HETATM  176  C   UNK     0      -7.093 -36.065   0.000  0.00  0.00           C+0
HETATM  177  C   UNK     0      -7.093 -34.525   0.000  0.00  0.00           C+0
HETATM  178  C   UNK     0      -5.759 -33.755   0.000  0.00  0.00           C+0
HETATM  179  C   UNK     0      -4.425 -34.525   0.000  0.00  0.00           C+0
HETATM  180  C   UNK     0      -3.092 -33.755   0.000  0.00  0.00           C+0
HETATM  181  C   UNK     0      -1.758 -34.525   0.000  0.00  0.00           C+0
HETATM  182  C   UNK     0      -0.424 -33.755   0.000  0.00  0.00           C+0
HETATM  183  O   UNK     0      -0.424 -32.215   0.000  0.00  0.00           O+0
HETATM  184  N   UNK     0       0.909 -34.525   0.000  0.00  0.00           N+0
HETATM  185  C   UNK     0       2.243 -33.755   0.000  0.00  0.00           C+0
HETATM  186  C   UNK     0       3.577 -34.525   0.000  0.00  0.00           C+0
HETATM  187  C   UNK     0       4.910 -33.755   0.000  0.00  0.00           C+0
HETATM  188  C   UNK     0       6.244 -34.525   0.000  0.00  0.00           C+0
HETATM  189  C   UNK     0       6.244 -36.065   0.000  0.00  0.00           C+0
HETATM  190  C   UNK     0       4.910 -36.835   0.000  0.00  0.00           C+0
HETATM  191  C   UNK     0       3.577 -36.065   0.000  0.00  0.00           C+0
HETATM  192  O   UNK     0       7.578 -36.835   0.000  0.00  0.00           O+0
HETATM  193  O   UNK     0       7.578 -33.755   0.000  0.00  0.00           O+0
HETATM  194  C   UNK     0       8.911 -34.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35                                                            
CONECT   41   33                                                            
CONECT   42   18                                                            
CONECT   43   14                                                            
CONECT   44   45                                                            
CONECT   45   44   46   50                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   52   53                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   47                                                            
CONECT   53   47                                                            
CONECT   54   46   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   86                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   85                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   60                                                            
CONECT   86   56                                                            
CONECT   87   88                                                            
CONECT   88   87   89   93                                                  
CONECT   89   88   90   97                                                  
CONECT   90   89   91   95   96                                             
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92   88                                                       
CONECT   94   92                                                            
CONECT   95   90                                                            
CONECT   96   90                                                            
CONECT   97   89   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  129                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  128                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  124                                                  
CONECT  120  119  121  127                                                  
CONECT  121  120  122                                                       
CONECT  122  121  123                                                       
CONECT  123  122  124                                                       
CONECT  124  123  119  125  126                                             
CONECT  125  124                                                            
CONECT  126  124                                                            
CONECT  127  120                                                            
CONECT  128  103                                                            
CONECT  129   99                                                            
CONECT  130  131                                                            
CONECT  131  130  132  136                                                  
CONECT  132  131  133  140                                                  
CONECT  133  132  134  138  139                                             
CONECT  134  133  135                                                       
CONECT  135  134  136  137                                                  
CONECT  136  135  131                                                       
CONECT  137  135                                                            
CONECT  138  133                                                            
CONECT  139  133                                                            
CONECT  140  132  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  143  172                                                  
CONECT  143  142  144                                                       
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147  171                                                  
CONECT  147  146  148                                                       
CONECT  148  147  149                                                       
CONECT  149  148  150                                                       
CONECT  150  149  151                                                       
CONECT  151  150  152  153                                                  
CONECT  152  151                                                            
CONECT  153  151  154                                                       
CONECT  154  153  155                                                       
CONECT  155  154  156                                                       
CONECT  156  155  157  158                                                  
CONECT  157  156                                                            
CONECT  158  156  159                                                       
CONECT  159  158  160                                                       
CONECT  160  159  161  162                                                  
CONECT  161  160                                                            
CONECT  162  160  163  166  170                                             
CONECT  163  162  164                                                       
CONECT  164  163  165  169                                                  
CONECT  165  164  166                                                       
CONECT  166  165  162  167  168                                             
CONECT  167  166                                                            
CONECT  168  166                                                            
CONECT  169  164                                                            
CONECT  170  162                                                            
CONECT  171  146                                                            
CONECT  172  142                                                            
CONECT  173  174                                                            
CONECT  174  173  175  176                                                  
CONECT  175  174                                                            
CONECT  176  174  177                                                       
CONECT  177  176  178                                                       
CONECT  178  177  179                                                       
CONECT  179  178  180                                                       
CONECT  180  179  181                                                       
CONECT  181  180  182                                                       
CONECT  182  181  183  184                                                  
CONECT  183  182                                                            
CONECT  184  182  185                                                       
CONECT  185  184  186                                                       
CONECT  186  185  187  191                                                  
CONECT  187  186  188                                                       
CONECT  188  187  189  193                                                  
CONECT  189  188  190  192                                                  
CONECT  190  189  191                                                       
CONECT  191  190  186                                                       
CONECT  192  189                                                            
CONECT  193  188  194                                                       
CONECT  194  193                                                            
MASTER        0    0    0    0    0    0    0    0  194    0  394    0
END

COMPND    HMDB0302729
HETATM    1  C1  UNL     1      17.912  -0.383  -0.535  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.379  -0.341  -0.517  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.749  -0.604  -1.816  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.814  -0.113   0.618  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.405   0.005   1.029  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.362  -0.034  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.961   0.113   0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.848   0.176  -0.372  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.790   0.230   1.860  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.666   0.371   2.673  1.00  0.00           C  
HETATM   11  O1  UNL     1      11.099   0.557   3.970  1.00  0.00           O  
HETATM   12  C11 UNL     1       9.273   0.382   2.690  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.294   0.158   1.854  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.897   0.281   2.213  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.424   0.684   3.530  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.934   0.013   1.294  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.533   0.158   1.683  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.570  -0.106   0.817  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.154   0.054   1.201  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.804   0.501   2.568  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.145  -0.207   0.385  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.254  -0.052   0.706  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.173  -0.391  -0.216  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.573  -0.241   0.054  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.540  -0.574  -0.760  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.194  -1.168  -2.076  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.902  -0.275  -0.341  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.935  -0.615  -1.112  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.265  -0.283  -0.642  1.00  0.00           C  
HETATM   30  C29 UNL     1      -8.373  -0.625  -1.329  1.00  0.00           C  
HETATM   31  C30 UNL     1      -8.294  -1.368  -2.595  1.00  0.00           C  
HETATM   32  C31 UNL     1      -9.665  -0.163  -0.795  1.00  0.00           C  
HETATM   33  C32 UNL     1     -10.803  -0.463  -1.368  1.00  0.00           C  
HETATM   34  C33 UNL     1     -12.135  -0.065  -0.953  1.00  0.00           C  
HETATM   35  C34 UNL     1     -13.141  -0.605  -1.695  1.00  0.00           C  
HETATM   36  C35 UNL     1     -12.795  -1.504  -2.817  1.00  0.00           C  
HETATM   37  C36 UNL     1     -14.559  -0.351  -1.319  1.00  0.00           C  
HETATM   38  C37 UNL     1     -14.772   1.123  -1.189  1.00  0.00           C  
HETATM   39  O2  UNL     1     -15.083   1.593  -2.498  1.00  0.00           O  
HETATM   40  C38 UNL     1     -13.586   1.822  -0.654  1.00  0.00           C  
HETATM   41  C39 UNL     1     -12.564   0.898   0.056  1.00  0.00           C  
HETATM   42  C40 UNL     1     -13.153   0.273   1.268  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.492   1.890   0.504  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.481   3.092  -0.373  1.00  0.00           C  
HETATM   45  C43 UNL     1     -12.266   1.938   0.083  1.00  0.00           C  
HETATM   46  C44 UNL     1     -11.619   0.729   0.276  1.00  0.00           C  
HETATM   47  C45 UNL     1     -10.210   0.734   0.013  1.00  0.00           C  
HETATM   48  C46 UNL     1      -9.284  -0.212   0.196  1.00  0.00           C  
HETATM   49  C47 UNL     1      -7.963  -0.062  -0.122  1.00  0.00           C  
HETATM   50  C48 UNL     1      -7.477  -1.709   0.510  1.00  0.00           C  
HETATM   51  C49 UNL     1      -6.769   0.053  -0.399  1.00  0.00           C  
HETATM   52  C50 UNL     1      -5.478   0.448  -0.827  1.00  0.00           C  
HETATM   53  C51 UNL     1      -4.369  -0.256  -0.521  1.00  0.00           C  
HETATM   54  C52 UNL     1      -3.066   0.191  -0.963  1.00  0.00           C  
HETATM   55  C53 UNL     1      -2.805   1.298  -1.873  1.00  0.00           C  
HETATM   56  C54 UNL     1      -2.013  -0.484  -0.465  1.00  0.00           C  
HETATM   57  C55 UNL     1      -0.691  -0.074  -0.851  1.00  0.00           C  
HETATM   58  C56 UNL     1       0.358  -0.697  -0.200  1.00  0.00           C  
HETATM   59  C57 UNL     1       1.637  -0.344  -0.507  1.00  0.00           C  
HETATM   60  C58 UNL     1       2.929  -0.215  -0.514  1.00  0.00           C  
HETATM   61  C59 UNL     1       2.584   0.898  -1.956  1.00  0.00           C  
HETATM   62  C60 UNL     1       4.227  -0.064  -0.526  1.00  0.00           C  
HETATM   63  C61 UNL     1       5.171  -1.032  -0.441  1.00  0.00           C  
HETATM   64  C62 UNL     1       6.562  -0.720  -0.442  1.00  0.00           C  
HETATM   65  C63 UNL     1       7.551  -1.580  -0.470  1.00  0.00           C  
HETATM   66  C64 UNL     1       7.216  -3.008  -0.521  1.00  0.00           C  
HETATM   67  C65 UNL     1       8.938  -1.109  -0.245  1.00  0.00           C  
HETATM   68  C66 UNL     1       9.952  -1.892  -0.352  1.00  0.00           C  
HETATM   69  C67 UNL     1      11.321  -1.536  -0.128  1.00  0.00           C  
HETATM   70  O3  UNL     1      12.134  -2.508  -0.490  1.00  0.00           O  
HETATM   71  C68 UNL     1      11.959  -0.391   0.412  1.00  0.00           C  
HETATM   72  C69 UNL     1      12.094  -0.654   1.949  1.00  0.00           C  
HETATM   73  C70 UNL     1      11.318   0.982   0.294  1.00  0.00           C  
HETATM   74  C71 UNL     1      11.531   1.273  -1.163  1.00  0.00           C  
HETATM   75  O4  UNL     1      11.585   2.653  -1.360  1.00  0.00           O  
HETATM   76  C72 UNL     1      12.900   0.669  -1.483  1.00  0.00           C  
HETATM   77  C73 UNL     1      13.286  -0.084  -0.209  1.00  0.00           C  
HETATM   78  C74 UNL     1      14.116  -1.252  -0.556  1.00  0.00           C  
HETATM   79  C75 UNL     1      14.069   0.919   0.635  1.00  0.00           C  
HETATM   80  C76 UNL     1     -12.552  -0.354   0.573  1.00  0.00           C  
HETATM   81  C77 UNL     1     -13.484  -0.546  -0.694  1.00  0.00           C  
HETATM   82  C78 UNL     1     -11.953  -1.718   0.756  1.00  0.00           C  
HETATM   83  C79 UNL     1     -13.510  -0.065   1.719  1.00  0.00           C  
HETATM   84  C80 UNL     1     -13.721   1.415   1.879  1.00  0.00           C  
HETATM   85  O5  UNL     1     -14.815   1.756   2.591  1.00  0.00           O  
HETATM   86  C81 UNL     1     -13.678   2.082   0.482  1.00  0.00           C  
HETATM   87  C82 UNL     1      11.675   2.193  -1.461  1.00  0.00           C  
HETATM   88  C83 UNL     1      12.204   1.014  -0.668  1.00  0.00           C  
HETATM   89  C84 UNL     1      11.324   0.183  -0.144  1.00  0.00           C  
HETATM   90  C85 UNL     1       9.889   0.456  -0.381  1.00  0.00           C  
HETATM   91  C86 UNL     1       8.901  -0.290  -0.012  1.00  0.00           C  
HETATM   92  C87 UNL     1       7.504   0.106  -0.301  1.00  0.00           C  
HETATM   93  C88 UNL     1       7.298   1.392  -0.979  1.00  0.00           C  
HETATM   94  C89 UNL     1       6.522  -0.674   0.064  1.00  0.00           C  
HETATM   95  C90 UNL     1       5.139  -0.339  -0.185  1.00  0.00           C  
HETATM   96  C91 UNL     1       4.147  -1.137   0.172  1.00  0.00           C  
HETATM   97  C92 UNL     1       2.738  -0.850  -0.043  1.00  0.00           C  
HETATM   98  C93 UNL     1       2.317   0.426  -0.653  1.00  0.00           C  
HETATM   99  C94 UNL     1       1.780  -1.699   0.326  1.00  0.00           C  
HETATM  100  C95 UNL     1       0.399  -1.335   0.077  1.00  0.00           C  
HETATM  101  C96 UNL     1      -0.652  -2.088   0.385  1.00  0.00           C  
HETATM  102  C97 UNL     1      -1.966  -1.575   0.075  1.00  0.00           C  
HETATM  103  C98 UNL     1      -3.105  -2.222   0.314  1.00  0.00           C  
HETATM  104  C99 UNL     1      -3.063  -3.544   0.928  1.00  0.00           C  
HETATM  105  CA0 UNL     1      -4.346  -1.557  -0.003  1.00  0.00           C  
HETATM  106  CA1 UNL     1      -5.565  -2.058   0.160  1.00  0.00           C  
HETATM  107  CA2 UNL     1      -6.742  -1.307  -0.185  1.00  0.00           C  
HETATM  108  CA3 UNL     1      -7.966  -1.735  -0.075  1.00  0.00           C  
HETATM  109  CA4 UNL     1      -8.229  -3.076   0.427  1.00  0.00           C  
HETATM  110  CA5 UNL     1      -9.082  -0.822  -0.413  1.00  0.00           C  
HETATM  111  CA6 UNL     1     -10.344  -1.095  -0.378  1.00  0.00           C  
HETATM  112  CA7 UNL     1     -11.453  -0.221  -0.683  1.00  0.00           C  
HETATM  113  O6  UNL     1     -12.600  -0.855  -0.830  1.00  0.00           O  
HETATM  114  CA8 UNL     1     -11.482   1.202  -0.797  1.00  0.00           C  
HETATM  115  CA9 UNL     1     -12.500   1.842  -1.432  1.00  0.00           C  
HETATM  116  CB0 UNL     1     -13.596   1.040  -1.996  1.00  0.00           C  
HETATM  117  CB1 UNL     1     -12.481   3.295  -1.707  1.00  0.00           C  
HETATM  118  CB2 UNL     1     -11.166   3.974  -1.573  1.00  0.00           C  
HETATM  119  CB3 UNL     1     -10.063   3.123  -0.954  1.00  0.00           C  
HETATM  120  CB4 UNL     1     -10.683   2.174   0.031  1.00  0.00           C  
HETATM  121  CB5 UNL     1     -11.748   3.009   0.856  1.00  0.00           C  
HETATM  122  CB6 UNL     1      -9.787   1.661   1.054  1.00  0.00           C  
HETATM  123  CB7 UNL     1      11.792  -0.896   0.751  1.00  0.00           C  
HETATM  124  CB8 UNL     1      10.882  -0.975   2.008  1.00  0.00           C  
HETATM  125  CB9 UNL     1      11.623  -2.216   0.022  1.00  0.00           C  
HETATM  126  CC0 UNL     1      13.158  -0.676   1.306  1.00  0.00           C  
HETATM  127  CC1 UNL     1      14.153   0.039   0.494  1.00  0.00           C  
HETATM  128  O7  UNL     1      15.157  -0.834  -0.008  1.00  0.00           O  
HETATM  129  CC2 UNL     1      13.669   0.850  -0.642  1.00  0.00           C  
HETATM  130  CC3 UNL     1     -11.056   2.059   2.637  1.00  0.00           C  
HETATM  131  CC4 UNL     1     -11.998   2.115   1.511  1.00  0.00           C  
HETATM  132  CC5 UNL     1     -12.887   3.087   1.382  1.00  0.00           C  
HETATM  133  CC6 UNL     1     -13.779   3.016   0.189  1.00  0.00           C  
HETATM  134  CC7 UNL     1     -14.420   1.652   0.152  1.00  0.00           C  
HETATM  135  CC8 UNL     1     -13.399   0.518   0.328  1.00  0.00           C  
HETATM  136  CC9 UNL     1     -13.833  -0.206   1.583  1.00  0.00           C  
HETATM  137  CD0 UNL     1     -13.515  -0.389  -0.883  1.00  0.00           C  
HETATM  138  CD1 UNL     1     -12.020   1.078   0.421  1.00  0.00           C  
HETATM  139  CD2 UNL     1     -10.957   0.108   0.574  1.00  0.00           C  
HETATM  140  O8  UNL     1     -11.182  -1.091   0.808  1.00  0.00           O  
HETATM  141  CD3 UNL     1      -9.567   0.548   0.454  1.00  0.00           C  
HETATM  142  CD4 UNL     1      -8.564  -0.286   0.622  1.00  0.00           C  
HETATM  143  CD5 UNL     1      -7.202   0.237   0.479  1.00  0.00           C  
HETATM  144  CD6 UNL     1      -7.022   1.652   0.140  1.00  0.00           C  
HETATM  145  CD7 UNL     1      -6.187  -0.593   0.670  1.00  0.00           C  
HETATM  146  CD8 UNL     1      -4.807  -0.193   0.550  1.00  0.00           C  
HETATM  147  CD9 UNL     1      -3.834  -1.055   0.771  1.00  0.00           C  
HETATM  148  CE0 UNL     1      -2.441  -0.697   0.653  1.00  0.00           C  
HETATM  149  CE1 UNL     1      -2.012   0.659   0.299  1.00  0.00           C  
HETATM  150  CE2 UNL     1      -1.503  -1.593   0.906  1.00  0.00           C  
HETATM  151  CE3 UNL     1      -0.127  -1.236   0.775  1.00  0.00           C  
HETATM  152  CE4 UNL     1       0.918  -2.033   1.038  1.00  0.00           C  
HETATM  153  CE5 UNL     1       2.209  -1.466   0.822  1.00  0.00           C  
HETATM  154  CE6 UNL     1       3.344  -2.089   1.055  1.00  0.00           C  
HETATM  155  CE7 UNL     1       3.363  -3.453   1.587  1.00  0.00           C  
HETATM  156  CE8 UNL     1       4.596  -1.484   0.572  1.00  0.00           C  
HETATM  157  CE9 UNL     1       5.807  -1.965   0.744  1.00  0.00           C  
HETATM  158  CF0 UNL     1       6.953  -1.236   0.178  1.00  0.00           C  
HETATM  159  CF1 UNL     1       8.211  -1.572   0.280  1.00  0.00           C  
HETATM  160  CF2 UNL     1       8.539  -2.790   1.043  1.00  0.00           C  
HETATM  161  CF3 UNL     1       9.194  -0.819  -0.513  1.00  0.00           C  
HETATM  162  CF4 UNL     1      10.485  -0.985  -0.499  1.00  0.00           C  
HETATM  163  CF5 UNL     1      11.517  -0.314  -1.247  1.00  0.00           C  
HETATM  164  CF6 UNL     1      12.814  -0.636  -0.934  1.00  0.00           C  
HETATM  165  CF7 UNL     1      13.079  -1.644   0.131  1.00  0.00           C  
HETATM  166  CF8 UNL     1      13.933   0.040  -1.606  1.00  0.00           C  
HETATM  167  CF9 UNL     1      13.715   1.423  -2.090  1.00  0.00           C  
HETATM  168  O9  UNL     1      14.312   2.333  -1.222  1.00  0.00           O  
HETATM  169  CG0 UNL     1      12.246   1.789  -2.204  1.00  0.00           C  
HETATM  170  CG1 UNL     1      11.433   0.533  -2.432  1.00  0.00           C  
HETATM  171  CG2 UNL     1      10.100   0.870  -2.954  1.00  0.00           C  
HETATM  172  CG3 UNL     1      12.108  -0.268  -3.611  1.00  0.00           C  
HETATM  173  CG4 UNL     1      -5.875  -2.313   1.375  1.00  0.00           C  
HETATM  174  O10 UNL     1      -6.287  -0.965   1.474  1.00  0.00           O  
HETATM  175  CG5 UNL     1      -5.799   0.034   0.647  1.00  0.00           C  
HETATM  176  CG6 UNL     1      -4.871  -0.176  -0.349  1.00  0.00           C  
HETATM  177  CG7 UNL     1      -4.406   0.846  -1.157  1.00  0.00           C  
HETATM  178  CG8 UNL     1      -3.404   0.640  -2.236  1.00  0.00           C  
HETATM  179  N1  UNL     1      -2.062   0.938  -1.831  1.00  0.00           N  
HETATM  180  CG9 UNL     1      -1.269   0.086  -1.016  1.00  0.00           C  
HETATM  181  O11 UNL     1      -1.788  -0.993  -0.633  1.00  0.00           O  
HETATM  182  CH0 UNL     1       0.109   0.457  -0.636  1.00  0.00           C  
HETATM  183  CH1 UNL     1       0.702  -0.615   0.221  1.00  0.00           C  
HETATM  184  CH2 UNL     1       2.096  -0.329   0.657  1.00  0.00           C  
HETATM  185  CH3 UNL     1       3.051  -0.166  -0.494  1.00  0.00           C  
HETATM  186  CH4 UNL     1       4.421   0.116  -0.036  1.00  0.00           C  
HETATM  187  CH5 UNL     1       5.396  -0.709  -0.354  1.00  0.00           C  
HETATM  188  CH6 UNL     1       6.811  -0.516   0.058  1.00  0.00           C  
HETATM  189  CH7 UNL     1       7.194  -1.689   0.940  1.00  0.00           C  
HETATM  190  CH8 UNL     1       6.990   0.737   0.882  1.00  0.00           C  
HETATM  191  CH9 UNL     1      -4.888   2.146  -0.965  1.00  0.00           C  
HETATM  192  CI0 UNL     1      -5.816   2.370   0.028  1.00  0.00           C  
HETATM  193  CI1 UNL     1      -6.263   1.322   0.822  1.00  0.00           C  
HETATM  194  O12 UNL     1      -7.195   1.582   1.810  1.00  0.00           O  
HETATM  195  H1  UNL     1      18.315  -0.007   0.409  1.00  0.00           H  
HETATM  196  H2  UNL     1      18.186   0.298  -1.357  1.00  0.00           H  
HETATM  197  H3  UNL     1      18.271  -1.400  -0.732  1.00  0.00           H  
HETATM  198  H4  UNL     1      15.028   0.133  -2.143  1.00  0.00           H  
HETATM  199  H5  UNL     1      15.249  -1.621  -1.816  1.00  0.00           H  
HETATM  200  H6  UNL     1      16.535  -0.624  -2.652  1.00  0.00           H  
HETATM  201  H7  UNL     1      16.545   0.028   1.488  1.00  0.00           H  
HETATM  202  H8  UNL     1      14.264  -0.838   1.786  1.00  0.00           H  
HETATM  203  H9  UNL     1      14.300   0.987   1.609  1.00  0.00           H  
HETATM  204  H10 UNL     1      13.501   0.833  -0.691  1.00  0.00           H  
HETATM  205  H11 UNL     1      13.356  -0.972  -0.582  1.00  0.00           H  
HETATM  206  H12 UNL     1      11.295   0.470  -1.363  1.00  0.00           H  
HETATM  207  H13 UNL     1      10.303  -0.773  -0.488  1.00  0.00           H  
HETATM  208  H14 UNL     1      10.188   1.027  -0.091  1.00  0.00           H  
HETATM  209  H15 UNL     1      12.789   0.198   2.433  1.00  0.00           H  
HETATM  210  H16 UNL     1       8.804   0.660   3.735  1.00  0.00           H  
HETATM  211  H17 UNL     1       8.535  -0.183   0.856  1.00  0.00           H  
HETATM  212  H18 UNL     1       7.150   1.005   4.257  1.00  0.00           H  
HETATM  213  H19 UNL     1       5.779  -0.157   3.907  1.00  0.00           H  
HETATM  214  H20 UNL     1       5.715   1.579   3.436  1.00  0.00           H  
HETATM  215  H21 UNL     1       6.289  -0.298   0.336  1.00  0.00           H  
HETATM  216  H22 UNL     1       4.297   0.473   2.666  1.00  0.00           H  
HETATM  217  H23 UNL     1       3.796  -0.444  -0.188  1.00  0.00           H  
HETATM  218  H24 UNL     1       0.787   0.188   2.895  1.00  0.00           H  
HETATM  219  H25 UNL     1       2.552   0.003   3.264  1.00  0.00           H  
HETATM  220  H26 UNL     1       1.996   1.571   2.662  1.00  0.00           H  
HETATM  221  H27 UNL     1       1.416  -0.569  -0.604  1.00  0.00           H  
HETATM  222  H28 UNL     1      -0.645   0.318   1.618  1.00  0.00           H  
HETATM  223  H29 UNL     1      -0.858  -0.777  -1.172  1.00  0.00           H  
HETATM  224  H30 UNL     1      -2.845   0.196   1.033  1.00  0.00           H  
HETATM  225  H31 UNL     1      -2.308  -1.861  -2.002  1.00  0.00           H  
HETATM  226  H32 UNL     1      -2.949  -0.426  -2.860  1.00  0.00           H  
HETATM  227  H33 UNL     1      -3.999  -1.795  -2.511  1.00  0.00           H  
HETATM  228  H34 UNL     1      -5.083   0.238   0.613  1.00  0.00           H  
HETATM  229  H35 UNL     1      -5.796  -1.106  -2.056  1.00  0.00           H  
HETATM  230  H36 UNL     1      -7.377   0.259   0.287  1.00  0.00           H  
HETATM  231  H37 UNL     1      -7.386  -2.026  -2.637  1.00  0.00           H  
HETATM  232  H38 UNL     1      -8.308  -0.674  -3.454  1.00  0.00           H  
HETATM  233  H39 UNL     1      -9.155  -2.083  -2.674  1.00  0.00           H  
HETATM  234  H40 UNL     1      -9.657   0.411   0.118  1.00  0.00           H  
HETATM  235  H41 UNL     1     -10.677  -1.077  -2.283  1.00  0.00           H  
HETATM  236  H42 UNL     1     -12.314  -2.425  -2.434  1.00  0.00           H  
HETATM  237  H43 UNL     1     -12.199  -1.007  -3.613  1.00  0.00           H  
HETATM  238  H44 UNL     1     -13.773  -1.881  -3.248  1.00  0.00           H  
HETATM  239  H45 UNL     1     -14.851  -0.927  -0.416  1.00  0.00           H  
HETATM  240  H46 UNL     1     -15.189  -0.742  -2.134  1.00  0.00           H  
HETATM  241  H47 UNL     1     -15.663   1.311  -0.547  1.00  0.00           H  
HETATM  242  H48 UNL     1     -14.183   1.860  -2.861  1.00  0.00           H  
HETATM  243  H49 UNL     1     -13.870   2.674  -0.010  1.00  0.00           H  
HETATM  244  H50 UNL     1     -13.004   2.232  -1.533  1.00  0.00           H  
HETATM  245  H51 UNL     1     -12.690   0.616   2.237  1.00  0.00           H  
HETATM  246  H52 UNL     1     -14.238   0.559   1.402  1.00  0.00           H  
HETATM  247  H53 UNL     1     -13.045  -0.851   1.278  1.00  0.00           H  
HETATM  248  H54 UNL     1     -11.015   1.605   1.454  1.00  0.00           H  
HETATM  249  H55 UNL     1     -12.097   2.835   0.794  1.00  0.00           H  
HETATM  250  H56 UNL     1     -10.832   2.227  -0.287  1.00  0.00           H  
HETATM  251  H57 UNL     1     -11.192   3.071  -1.429  1.00  0.00           H  
HETATM  252  H58 UNL     1     -12.150   4.001  -0.258  1.00  0.00           H  
HETATM  253  H59 UNL     1     -10.623   3.236   0.314  1.00  0.00           H  
HETATM  254  H60 UNL     1      -9.757   1.634  -0.449  1.00  0.00           H  
HETATM  255  H61 UNL     1      -9.696  -1.100   0.635  1.00  0.00           H  
HETATM  256  H62 UNL     1      -7.530  -2.190  -0.411  1.00  0.00           H  
HETATM  257  H63 UNL     1      -8.329  -1.769   1.156  1.00  0.00           H  
HETATM  258  H64 UNL     1      -6.611  -1.409   1.039  1.00  0.00           H  
HETATM  259  H65 UNL     1      -7.228   1.369  -0.871  1.00  0.00           H  
HETATM  260  H66 UNL     1      -5.240   1.321  -1.419  1.00  0.00           H  
HETATM  261  H67 UNL     1      -4.525  -1.145   0.064  1.00  0.00           H  
HETATM  262  H68 UNL     1      -2.341   2.170  -1.395  1.00  0.00           H  
HETATM  263  H69 UNL     1      -2.030   0.926  -2.608  1.00  0.00           H  
HETATM  264  H70 UNL     1      -3.672   1.553  -2.538  1.00  0.00           H  
HETATM  265  H71 UNL     1      -2.198  -1.337   0.216  1.00  0.00           H  
HETATM  266  H72 UNL     1      -0.424   0.652  -1.573  1.00  0.00           H  
HETATM  267  H73 UNL     1       0.035  -1.465   0.519  1.00  0.00           H  
HETATM  268  H74 UNL     1       2.031  -1.152   0.681  1.00  0.00           H  
HETATM  269  H75 UNL     1       3.513   0.611  -2.416  1.00  0.00           H  
HETATM  270  H76 UNL     1       2.551   1.748  -1.366  1.00  0.00           H  
HETATM  271  H77 UNL     1       1.780   0.362  -2.354  1.00  0.00           H  
HETATM  272  H78 UNL     1       4.736   0.960  -0.558  1.00  0.00           H  
HETATM  273  H79 UNL     1       4.817  -2.042  -0.370  1.00  0.00           H  
HETATM  274  H80 UNL     1       6.870   0.332  -0.412  1.00  0.00           H  
HETATM  275  H81 UNL     1       8.006  -3.663  -0.180  1.00  0.00           H  
HETATM  276  H82 UNL     1       6.351  -3.251   0.152  1.00  0.00           H  
HETATM  277  H83 UNL     1       6.876  -3.213  -1.578  1.00  0.00           H  
HETATM  278  H84 UNL     1       9.030  -0.062  -0.001  1.00  0.00           H  
HETATM  279  H85 UNL     1       9.725  -2.952  -0.649  1.00  0.00           H  
HETATM  280  H86 UNL     1      11.834   0.279   2.463  1.00  0.00           H  
HETATM  281  H87 UNL     1      11.351  -1.407   2.231  1.00  0.00           H  
HETATM  282  H88 UNL     1      13.121  -1.007   2.135  1.00  0.00           H  
HETATM  283  H89 UNL     1      12.091   1.647   0.837  1.00  0.00           H  
HETATM  284  H90 UNL     1      10.372   1.135   0.728  1.00  0.00           H  
HETATM  285  H91 UNL     1      10.740   0.866  -1.788  1.00  0.00           H  
HETATM  286  H92 UNL     1      10.907   3.119  -0.825  1.00  0.00           H  
HETATM  287  H93 UNL     1      12.759  -0.072  -2.270  1.00  0.00           H  
HETATM  288  H94 UNL     1      13.634   1.461  -1.743  1.00  0.00           H  
HETATM  289  H95 UNL     1      14.133  -2.036   0.223  1.00  0.00           H  
HETATM  290  H96 UNL     1      13.900  -1.620  -1.574  1.00  0.00           H  
HETATM  291  H97 UNL     1      15.209  -0.874  -0.673  1.00  0.00           H  
HETATM  292  H98 UNL     1      15.157   0.634   0.634  1.00  0.00           H  
HETATM  293  H99 UNL     1      13.739   0.872   1.686  1.00  0.00           H  
HETATM  294  HA0 UNL     1      13.972   1.951   0.276  1.00  0.00           H  
HETATM  295  HA1 UNL     1     -14.523  -0.488  -0.421  1.00  0.00           H  
HETATM  296  HA2 UNL     1     -13.218   0.202  -1.435  1.00  0.00           H  
HETATM  297  HA3 UNL     1     -13.246  -1.535  -1.127  1.00  0.00           H  
HETATM  298  HA4 UNL     1     -11.429  -1.856   1.701  1.00  0.00           H  
HETATM  299  HA5 UNL     1     -12.886  -2.414   0.772  1.00  0.00           H  
HETATM  300  HA6 UNL     1     -11.461  -2.043  -0.166  1.00  0.00           H  
HETATM  301  HA7 UNL     1     -13.068  -0.456   2.677  1.00  0.00           H  
HETATM  302  HA8 UNL     1     -14.458  -0.603   1.595  1.00  0.00           H  
HETATM  303  HA9 UNL     1     -12.760   1.784   2.378  1.00  0.00           H  
HETATM  304  HB0 UNL     1     -14.601   1.762   3.567  1.00  0.00           H  
HETATM  305  HB1 UNL     1     -14.433   1.759  -0.190  1.00  0.00           H  
HETATM  306  HB2 UNL     1     -13.844   3.175   0.742  1.00  0.00           H  
HETATM  307  HB3 UNL     1      11.115   1.756  -2.307  1.00  0.00           H  
HETATM  308  HB4 UNL     1      12.522   2.828  -1.782  1.00  0.00           H  
HETATM  309  HB5 UNL     1      11.009   2.805  -0.780  1.00  0.00           H  
HETATM  310  HB6 UNL     1       9.607   1.380  -0.921  1.00  0.00           H  
HETATM  311  HB7 UNL     1       9.086  -1.254   0.472  1.00  0.00           H  
HETATM  312  HB8 UNL     1       7.884   1.449  -1.936  1.00  0.00           H  
HETATM  313  HB9 UNL     1       7.667   2.175  -0.237  1.00  0.00           H  
HETATM  314  HC0 UNL     1       6.288   1.677  -1.231  1.00  0.00           H  
HETATM  315  HC1 UNL     1       6.810  -1.600   0.572  1.00  0.00           H  
HETATM  316  HC2 UNL     1       4.887   0.573  -0.671  1.00  0.00           H  
HETATM  317  HC3 UNL     1       4.426  -2.054   0.654  1.00  0.00           H  
HETATM  318  HC4 UNL     1       3.127   1.160  -0.765  1.00  0.00           H  
HETATM  319  HC5 UNL     1       1.932   0.238  -1.689  1.00  0.00           H  
HETATM  320  HC6 UNL     1       1.551   0.957  -0.032  1.00  0.00           H  
HETATM  321  HC7 UNL     1       2.017  -2.645   0.804  1.00  0.00           H  
HETATM  322  HC8 UNL     1       0.180  -0.391  -0.392  1.00  0.00           H  
HETATM  323  HC9 UNL     1      -0.456  -3.047   0.858  1.00  0.00           H  
HETATM  324  HD0 UNL     1      -2.045  -0.595  -0.383  1.00  0.00           H  
HETATM  325  HD1 UNL     1      -2.160  -4.132   0.780  1.00  0.00           H  
HETATM  326  HD2 UNL     1      -3.901  -4.183   0.516  1.00  0.00           H  
HETATM  327  HD3 UNL     1      -3.302  -3.405   2.013  1.00  0.00           H  
HETATM  328  HD4 UNL     1      -4.336  -0.530  -0.418  1.00  0.00           H  
HETATM  329  HD5 UNL     1      -5.626  -3.045   0.569  1.00  0.00           H  
HETATM  330  HD6 UNL     1      -6.587  -0.293  -0.578  1.00  0.00           H  
HETATM  331  HD7 UNL     1      -9.233  -3.474   0.306  1.00  0.00           H  
HETATM  332  HD8 UNL     1      -8.027  -3.041   1.542  1.00  0.00           H  
HETATM  333  HD9 UNL     1      -7.531  -3.850   0.024  1.00  0.00           H  
HETATM  334  HE0 UNL     1      -8.795   0.148  -0.821  1.00  0.00           H  
HETATM  335  HE1 UNL     1     -10.592  -2.137  -0.072  1.00  0.00           H  
HETATM  336  HE2 UNL     1     -14.286   1.741  -2.547  1.00  0.00           H  
HETATM  337  HE3 UNL     1     -13.267   0.229  -2.682  1.00  0.00           H  
HETATM  338  HE4 UNL     1     -14.243   0.617  -1.197  1.00  0.00           H  
HETATM  339  HE5 UNL     1     -12.867   3.389  -2.780  1.00  0.00           H  
HETATM  340  HE6 UNL     1     -13.261   3.797  -1.126  1.00  0.00           H  
HETATM  341  HE7 UNL     1     -10.779   4.191  -2.621  1.00  0.00           H  
HETATM  342  HE8 UNL     1     -11.164   4.956  -1.085  1.00  0.00           H  
HETATM  343  HE9 UNL     1      -9.532   2.533  -1.714  1.00  0.00           H  
HETATM  344  HF0 UNL     1      -9.367   3.787  -0.432  1.00  0.00           H  
HETATM  345  HF1 UNL     1     -12.695   2.524   0.680  1.00  0.00           H  
HETATM  346  HF2 UNL     1     -11.739   4.041   0.533  1.00  0.00           H  
HETATM  347  HF3 UNL     1     -11.416   2.921   1.909  1.00  0.00           H  
HETATM  348  HF4 UNL     1      -9.824   2.441   1.941  1.00  0.00           H  
HETATM  349  HF5 UNL     1     -10.063   0.722   1.551  1.00  0.00           H  
HETATM  350  HF6 UNL     1      -8.705   1.664   0.763  1.00  0.00           H  
HETATM  351  HF7 UNL     1      11.593  -0.786   2.880  1.00  0.00           H  
HETATM  352  HF8 UNL     1      10.502  -1.975   2.183  1.00  0.00           H  
HETATM  353  HF9 UNL     1      10.186  -0.133   2.069  1.00  0.00           H  
HETATM  354  HG0 UNL     1      10.909  -2.902   0.525  1.00  0.00           H  
HETATM  355  HG1 UNL     1      12.588  -2.752  -0.041  1.00  0.00           H  
HETATM  356  HG2 UNL     1      11.205  -2.043  -1.017  1.00  0.00           H  
HETATM  357  HG3 UNL     1      13.085  -0.227   2.334  1.00  0.00           H  
HETATM  358  HG4 UNL     1      13.581  -1.708   1.520  1.00  0.00           H  
HETATM  359  HG5 UNL     1      14.764   0.748   1.150  1.00  0.00           H  
HETATM  360  HG6 UNL     1      15.540  -1.367   0.723  1.00  0.00           H  
HETATM  361  HG7 UNL     1      13.964   0.356  -1.639  1.00  0.00           H  
HETATM  362  HG8 UNL     1      14.127   1.858  -0.698  1.00  0.00           H  
HETATM  363  HG9 UNL     1     -11.457   2.336   3.616  1.00  0.00           H  
HETATM  364  HH0 UNL     1     -10.681   1.007   2.721  1.00  0.00           H  
HETATM  365  HH1 UNL     1     -10.123   2.644   2.370  1.00  0.00           H  
HETATM  366  HH2 UNL     1     -12.936   3.891   2.120  1.00  0.00           H  
HETATM  367  HH3 UNL     1     -13.189   3.118  -0.750  1.00  0.00           H  
HETATM  368  HH4 UNL     1     -14.579   3.773   0.183  1.00  0.00           H  
HETATM  369  HH5 UNL     1     -15.186   1.636   0.953  1.00  0.00           H  
HETATM  370  HH6 UNL     1     -14.997   1.499  -0.796  1.00  0.00           H  
HETATM  371  HH7 UNL     1     -13.158  -0.965   1.948  1.00  0.00           H  
HETATM  372  HH8 UNL     1     -13.943   0.553   2.414  1.00  0.00           H  
HETATM  373  HH9 UNL     1     -14.856  -0.641   1.406  1.00  0.00           H  
HETATM  374  HI0 UNL     1     -13.777  -1.420  -0.585  1.00  0.00           H  
HETATM  375  HI1 UNL     1     -12.580  -0.395  -1.503  1.00  0.00           H  
HETATM  376  HI2 UNL     1     -14.303  -0.042  -1.586  1.00  0.00           H  
HETATM  377  HI3 UNL     1     -11.846   1.682  -0.522  1.00  0.00           H  
HETATM  378  HI4 UNL     1      -9.351   1.578   0.222  1.00  0.00           H  
HETATM  379  HI5 UNL     1      -8.722  -1.344   0.861  1.00  0.00           H  
HETATM  380  HI6 UNL     1      -7.538   1.802  -0.856  1.00  0.00           H  
HETATM  381  HI7 UNL     1      -6.000   1.986  -0.026  1.00  0.00           H  
HETATM  382  HI8 UNL     1      -7.524   2.283   0.920  1.00  0.00           H  
HETATM  383  HI9 UNL     1      -6.380  -1.647   0.937  1.00  0.00           H  
HETATM  384  HJ0 UNL     1      -4.579   0.807   0.277  1.00  0.00           H  
HETATM  385  HJ1 UNL     1      -4.096  -2.060   1.048  1.00  0.00           H  
HETATM  386  HJ2 UNL     1      -1.453   0.645  -0.646  1.00  0.00           H  
HETATM  387  HJ3 UNL     1      -2.801   1.427   0.287  1.00  0.00           H  
HETATM  388  HJ4 UNL     1      -1.274   1.021   1.098  1.00  0.00           H  
HETATM  389  HJ5 UNL     1      -1.800  -2.582   1.207  1.00  0.00           H  
HETATM  390  HJ6 UNL     1       0.097  -0.212   0.407  1.00  0.00           H  
HETATM  391  HJ7 UNL     1       0.672  -3.021   1.383  1.00  0.00           H  
HETATM  392  HJ8 UNL     1       2.290  -0.420   0.448  1.00  0.00           H  
HETATM  393  HJ9 UNL     1       3.807  -3.535   2.593  1.00  0.00           H  
HETATM  394  HK0 UNL     1       2.396  -3.953   1.623  1.00  0.00           H  
HETATM  395  HK1 UNL     1       4.028  -4.127   0.950  1.00  0.00           H  
HETATM  396  HK2 UNL     1       4.503  -0.546   0.015  1.00  0.00           H  
HETATM  397  HK3 UNL     1       5.903  -2.883   1.303  1.00  0.00           H  
HETATM  398  HK4 UNL     1       6.713  -0.306  -0.374  1.00  0.00           H  
HETATM  399  HK5 UNL     1       9.590  -3.085   1.038  1.00  0.00           H  
HETATM  400  HK6 UNL     1       7.902  -3.637   0.663  1.00  0.00           H  
HETATM  401  HK7 UNL     1       8.230  -2.672   2.092  1.00  0.00           H  
HETATM  402  HK8 UNL     1       8.811  -0.027  -1.135  1.00  0.00           H  
HETATM  403  HK9 UNL     1      10.810  -1.792   0.203  1.00  0.00           H  
HETATM  404  HL0 UNL     1      14.128  -1.397   0.504  1.00  0.00           H  
HETATM  405  HL1 UNL     1      12.466  -1.584   1.010  1.00  0.00           H  
HETATM  406  HL2 UNL     1      13.201  -2.612  -0.365  1.00  0.00           H  
HETATM  407  HL3 UNL     1      14.715   0.149  -0.749  1.00  0.00           H  
HETATM  408  HL4 UNL     1      14.517  -0.620  -2.308  1.00  0.00           H  
HETATM  409  HL5 UNL     1      14.165   1.534  -3.101  1.00  0.00           H  
HETATM  410  HL6 UNL     1      13.765   3.147  -1.059  1.00  0.00           H  
HETATM  411  HL7 UNL     1      11.860   2.281  -1.292  1.00  0.00           H  
HETATM  412  HL8 UNL     1      12.083   2.457  -3.065  1.00  0.00           H  
HETATM  413  HL9 UNL     1      10.279   1.303  -4.024  1.00  0.00           H  
HETATM  414  HM0 UNL     1       9.454  -0.025  -3.141  1.00  0.00           H  
HETATM  415  HM1 UNL     1       9.548   1.647  -2.411  1.00  0.00           H  
HETATM  416  HM2 UNL     1      12.544  -1.192  -3.234  1.00  0.00           H  
HETATM  417  HM3 UNL     1      11.320  -0.573  -4.346  1.00  0.00           H  
HETATM  418  HM4 UNL     1      12.765   0.447  -4.105  1.00  0.00           H  
HETATM  419  HM5 UNL     1      -5.923  -2.559   0.273  1.00  0.00           H  
HETATM  420  HM6 UNL     1      -6.589  -2.959   1.922  1.00  0.00           H  
HETATM  421  HM7 UNL     1      -4.836  -2.470   1.727  1.00  0.00           H  
HETATM  422  HM8 UNL     1      -4.516  -1.168  -0.484  1.00  0.00           H  
HETATM  423  HM9 UNL     1      -3.682   1.249  -3.133  1.00  0.00           H  
HETATM  424  HN0 UNL     1      -3.499  -0.424  -2.603  1.00  0.00           H  
HETATM  425  HN1 UNL     1      -1.641   1.850  -2.163  1.00  0.00           H  
HETATM  426  HN2 UNL     1       0.758   0.587  -1.539  1.00  0.00           H  
HETATM  427  HN3 UNL     1       0.059   1.386  -0.032  1.00  0.00           H  
HETATM  428  HN4 UNL     1       0.065  -0.670   1.151  1.00  0.00           H  
HETATM  429  HN5 UNL     1       0.618  -1.627  -0.233  1.00  0.00           H  
HETATM  430  HN6 UNL     1       2.475  -1.170   1.278  1.00  0.00           H  
HETATM  431  HN7 UNL     1       2.146   0.569   1.300  1.00  0.00           H  
HETATM  432  HN8 UNL     1       2.987  -1.091  -1.102  1.00  0.00           H  
HETATM  433  HN9 UNL     1       2.759   0.670  -1.174  1.00  0.00           H  
HETATM  434  HO0 UNL     1       4.653   0.986   0.558  1.00  0.00           H  
HETATM  435  HO1 UNL     1       5.166  -1.574  -0.945  1.00  0.00           H  
HETATM  436  HO2 UNL     1       7.490  -0.434  -0.816  1.00  0.00           H  
HETATM  437  HO3 UNL     1       8.301  -1.809   0.955  1.00  0.00           H  
HETATM  438  HO4 UNL     1       6.783  -1.470   1.947  1.00  0.00           H  
HETATM  439  HO5 UNL     1       6.682  -2.590   0.566  1.00  0.00           H  
HETATM  440  HO6 UNL     1       8.061   0.798   1.162  1.00  0.00           H  
HETATM  441  HO7 UNL     1       6.755   1.656   0.310  1.00  0.00           H  
HETATM  442  HO8 UNL     1       6.331   0.618   1.776  1.00  0.00           H  
HETATM  443  HO9 UNL     1      -4.519   2.941  -1.600  1.00  0.00           H  
HETATM  444  HP0 UNL     1      -6.191   3.392   0.175  1.00  0.00           H  
HETATM  445  HP1 UNL     1      -7.540   2.508   1.948  1.00  0.00           H  
CONECT    1    2  195  196  197
CONECT    2    3    4    4
CONECT    3  198  199  200
CONECT    4    5  201
CONECT    5    6  202  203
CONECT    6    7  204  205
CONECT    7    8    9    9
CONECT    8  206  207  208
CONECT    9   10  209
CONECT   10   11   11   12
CONECT   12   13   13  210
CONECT   13   14  211
CONECT   14   15   16   16
CONECT   15  212  213  214
CONECT   16   17  215
CONECT   17   18   18  216
CONECT   18   19  217
CONECT   19   20   21   21
CONECT   20  218  219  220
CONECT   21   22  221
CONECT   22   23   23  222
CONECT   23   24  223
CONECT   24   25   25  224
CONECT   25   26   27
CONECT   26  225  226  227
CONECT   27   28   28  228
CONECT   28   29  229
CONECT   29   30   30  230
CONECT   30   31   32
CONECT   31  231  232  233
CONECT   32   33   33  234
CONECT   33   34  235
CONECT   34   35   35   41
CONECT   35   36   37
CONECT   36  236  237  238
CONECT   37   38  239  240
CONECT   38   39   40  241
CONECT   39  242
CONECT   40   41  243  244
CONECT   41   42   43
CONECT   42  245  246  247
CONECT   43  248  249  250
CONECT   44   45  251  252  253
CONECT   45   46   46   86
CONECT   46   47   80
CONECT   47   48   48  254
CONECT   48   49  255
CONECT   49   50   51   51
CONECT   50  256  257  258
CONECT   51   52  259
CONECT   52   53   53  260
CONECT   53   54  261
CONECT   54   55   56   56
CONECT   55  262  263  264
CONECT   56   57  265
CONECT   57   58   58  266
CONECT   58   59  267
CONECT   59   60   60  268
CONECT   60   61   62
CONECT   61  269  270  271
CONECT   62   63   63  272
CONECT   63   64  273
CONECT   64   65   65  274
CONECT   65   66   67
CONECT   66  275  276  277
CONECT   67   68   68  278
CONECT   68   69  279
CONECT   69   70   70   71
CONECT   71   72   73   77
CONECT   72  280  281  282
CONECT   73   74  283  284
CONECT   74   75   76  285
CONECT   75  286
CONECT   76   77  287  288
CONECT   77   78   79
CONECT   78  289  290  291
CONECT   79  292  293  294
CONECT   80   81   82   83
CONECT   81  295  296  297
CONECT   82  298  299  300
CONECT   83   84  301  302
CONECT   84   85   86  303
CONECT   85  304
CONECT   86  305  306
CONECT   87   88  307  308  309
CONECT   88   89   89  129
CONECT   89   90  123
CONECT   90   91   91  310
CONECT   91   92  311
CONECT   92   93   94   94
CONECT   93  312  313  314
CONECT   94   95  315
CONECT   95   96   96  316
CONECT   96   97  317
CONECT   97   98   99   99
CONECT   98  318  319  320
CONECT   99  100  321
CONECT  100  101  101  322
CONECT  101  102  323
CONECT  102  103  103  324
CONECT  103  104  105
CONECT  104  325  326  327
CONECT  105  106  106  328
CONECT  106  107  329
CONECT  107  108  108  330
CONECT  108  109  110
CONECT  109  331  332  333
CONECT  110  111  111  334
CONECT  111  112  335
CONECT  112  113  113  114
CONECT  114  115  115  120
CONECT  115  116  117
CONECT  116  336  337  338
CONECT  117  118  339  340
CONECT  118  119  341  342
CONECT  119  120  343  344
CONECT  120  121  122
CONECT  121  345  346  347
CONECT  122  348  349  350
CONECT  123  124  125  126
CONECT  124  351  352  353
CONECT  125  354  355  356
CONECT  126  127  357  358
CONECT  127  128  129  359
CONECT  128  360
CONECT  129  361  362
CONECT  130  131  363  364  365
CONECT  131  132  132  138
CONECT  132  133  366
CONECT  133  134  367  368
CONECT  134  135  369  370
CONECT  135  136  137  138
CONECT  136  371  372  373
CONECT  137  374  375  376
CONECT  138  139  377
CONECT  139  140  140  141
CONECT  141  142  142  378
CONECT  142  143  379
CONECT  143  144  145  145
CONECT  144  380  381  382
CONECT  145  146  383
CONECT  146  147  147  384
CONECT  147  148  385
CONECT  148  149  150  150
CONECT  149  386  387  388
CONECT  150  151  389
CONECT  151  152  152  390
CONECT  152  153  391
CONECT  153  154  154  392
CONECT  154  155  156
CONECT  155  393  394  395
CONECT  156  157  157  396
CONECT  157  158  397
CONECT  158  159  159  398
CONECT  159  160  161
CONECT  160  399  400  401
CONECT  161  162  162  402
CONECT  162  163  403
CONECT  163  164  164  170
CONECT  164  165  166
CONECT  165  404  405  406
CONECT  166  167  407  408
CONECT  167  168  169  409
CONECT  168  410
CONECT  169  170  411  412
CONECT  170  171  172
CONECT  171  413  414  415
CONECT  172  416  417  418
CONECT  173  174  419  420  421
CONECT  174  175
CONECT  175  176  176  193
CONECT  176  177  422
CONECT  177  178  191  191
CONECT  178  179  423  424
CONECT  179  180  425
CONECT  180  181  181  182
CONECT  182  183  426  427
CONECT  183  184  428  429
CONECT  184  185  430  431
CONECT  185  186  432  433
CONECT  186  187  187  434
CONECT  187  188  435
CONECT  188  189  190  436
CONECT  189  437  438  439
CONECT  190  440  441  442
CONECT  191  192  443
CONECT  192  193  193  444
CONECT  193  194
CONECT  194  445
END

HMDB0302729
     RDKit          3D
Oleoresin
445448  0  0  0  0  0  0  0  0999 V2000
   17.9124   -0.3833   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -0.3407   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487   -0.6041   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8137   -0.1128    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    0.0052    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   -0.0340   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608    0.1130    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    0.1756   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7895    0.2301    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.3713    2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0992    0.5568    3.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.3822    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944    0.1579    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.2808    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238    0.6845    3.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.0126    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.1584    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.1057    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.0538    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    0.5015    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -0.2071    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.0520    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.3913   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -0.2411    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -0.5744   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.1683   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -0.2753   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -0.6152   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -0.2830   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3734   -0.6249   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2943   -1.3683   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6650   -0.1630   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8031   -0.4631   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1354   -0.0654   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1408   -0.6053   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7953   -1.5042   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5590   -0.3511   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7718    1.1233   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0826    1.5929   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5861    1.8220   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5639    0.8979    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1529    0.2731    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4924    1.8902    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4805    3.0920   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2663    1.9385    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6194    0.7289    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    0.7343    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2844   -0.2118    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633   -0.0616   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765   -1.7086    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    0.0531   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    0.4485   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -0.2557   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.1909   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    1.2984   -1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4836   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.0736   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.6967   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.3439   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.2147   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.8976   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.0639   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.0322   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value

Source

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-Hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidate; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one

Generator

Chemical Formula

C₁₈₁H₂₅₁NO₁₂

Average Molecular Weight

2632.9291

Monoisotopic Molecular Weight

2630.906132501

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1.CC(C)=CCC\C(C)=C\C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25-27-40-37(8)29-39(43)30-41(40,9)10;1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3;11-14,16-26,36,39,42H,15,27-29H2,1-10H3;11-12,14-22,24-28,39,43H,13,23,29-30H2,1-10H3;11-24,34-35,41-42H,25-28H2,1-10H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b2*12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+;12-11+,19-14+,20-15+,26-24+,27-25+,32-17+,33-18+,34-21+,35-22+,36-28+;12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;8-6+

InChI Key

CQNWNTTUNLMXGL-DDDFTYIZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty amide
N-acyl-amine
Cyclopentanol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Ether
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Flaxseed (FooDB: FOOD00101)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.87	ChemAxon
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	198.55 m³·mol⁻¹	ChemAxon
Polarizability	74.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoresin 10V, Positive-QTOF	splash10-001i-0000009000-b6f5b0f5045cfdf2eb19	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoresin 20V, Positive-QTOF	splash10-001i-0000009000-b6f5b0f5045cfdf2eb19	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoresin 40V, Positive-QTOF	splash10-001i-0000009000-b6f5b0f5045cfdf2eb19	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoresin 10V, Negative-QTOF	splash10-004i-0000009000-0a2f6afb3839397d92cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoresin 20V, Negative-QTOF	splash10-004i-0000009000-0a2f6afb3839397d92cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoresin 40V, Negative-QTOF	splash10-004i-0000009000-0a2f6afb3839397d92cb	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005961

KNApSAcK ID

Not Available

Chemspider ID

10153854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11980947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Oleoresin (HMDB0302729)

MOL for HMDB0302729 (Oleoresin)

3D MOL for HMDB0302729 (Oleoresin)

3D SDF for HMDB0302729 (Oleoresin)

3D-SDF for HMDB0302729 (Oleoresin)

PDB for HMDB0302729 (Oleoresin)

3D PDB for HMDB0302729 (Oleoresin)

SMILES for HMDB0302729 (Oleoresin)

INCHI for HMDB0302729 (Oleoresin)

Structure for HMDB0302729 (Oleoresin)

3D Structure for HMDB0302729 (Oleoresin)

Predicted Kovats Retention Indices

MS/MS Spectra